4-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride

• ChemBase编号: 233098
• 分子式: C16H18ClN3S
• 平均质量: 319.85222
• 单一同位素质量: 319.09099627
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)C)C)c1nc(sc1)N.Cl
• Canonical SMILES: Cc1ccc(cc1)n1c(C)cc(c1C)c1csc(n1)N.Cl
• InChI: InChI=1S/C16H17N3S.ClH/c1-10-4-6-13(7-5-10)19-11(2)8-14(12(19)3)15-9-20-16(17)18-15;/h4-9H,1-3H3,(H2,17,18);1H
• InChIKey: NTGZYSLHDRIZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride
• IUPAC传统名: 4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride
• 别名: 4-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride

登记号

• MDL号: MFCD07286291
• PubChem SID: 164289008
• PubChem CID: 15945185

理论计算性质

• Acid pKa: 16.668516
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.604224
• LogD (pH = 7.4): 3.6179225
• Log P: 3.6181
• 摩尔折射率: 95.2973 cm^3
• 极化性: 33.496014 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.523

产品相关信息

• 纯度: 95%
• 成盐信息: HCl